71760799 -OEChem-05052415073D 65 69 0 1 0 0 0 0 0999 V2000 8.0400 1.3044 1.1655 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 -0.0390 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 3.9658 -0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1038 -6.2536 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 1.0687 -0.5161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 1.7838 0.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -1.8473 0.4834 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 3.1324 -0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 0.4410 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 0.8018 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 0.2107 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 1.6033 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -0.8024 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 -0.6248 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 0.6524 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6390 -2.1641 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 0.4620 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 -2.8025 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 0.6875 2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 3.0272 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -2.9422 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 0.6869 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -4.1722 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 -4.3129 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 -4.9179 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 -0.2333 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 1.8158 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 4.3413 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -0.0247 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3633 2.0245 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6652 4.5021 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 4.3355 -2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8501 1.1042 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 -6.8143 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 -0.0193 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 1.6781 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 0.6149 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -0.8274 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.3774 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 2.5276 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7298 0.6966 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 0.9133 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -0.6128 -1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 -2.0239 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 1.7158 2.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 0.2555 3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -2.5006 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 -4.5810 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -4.9036 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 2.3585 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9395 0.0008 3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 -1.1226 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 2.5416 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 5.1964 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4777 -0.7419 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9494 2.9035 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 4.5230 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2719 3.6710 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0775 5.4340 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 3.4872 -2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 5.2566 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 4.2541 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -7.8837 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -6.3929 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 -6.7289 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 19 1 0 0 0 0 2 51 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 54 1 0 0 0 0 29 33 2 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 71760799 > 1 > 1 29 6 23 10 12 28 21 4 11 3 15 5 13 25 24 18 22 20 2 26 19 7 27 17 16 14 8 9 > 41 1 -0.19 10 0.21 11 0.21 12 0.3 13 -0.16 14 -0.33 15 0.48 17 0.41 18 -0.15 19 0.28 2 -0.68 20 0.69 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.3 29 -0.15 3 -0.57 30 -0.15 33 0.19 34 0.28 4 -0.36 44 0.27 47 0.15 48 0.15 49 0.15 5 -0.69 50 0.37 51 0.4 52 0.15 53 0.15 55 0.15 56 0.15 6 -0.66 7 0.03 8 -0.73 9 0.16 > 8.2 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 3 28 31 32 hydrophobe 4 5 9 10 11 rings 5 7 13 14 16 18 rings 6 16 18 21 23 24 25 rings 6 22 26 27 29 30 33 rings 6 6 9 12 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0446FB9F00000001 > 92.9517 > 71.23 > 10258939 38 17969524661878823881 10290309 65 18340782433555707290 10319688 45 18195529426558935338 10319688 77 17832988621494891755 10411042 1 17764308744664069542 10483366 6 18267851943740572823 11297750 10 17913478323030360833 11763715 3 17757569812200856588 12107183 9 18117549623404221008 12422481 6 17823142224754690492 12988421 55 18271539589047977433 13540713 4 17901127230454711753 14394314 77 17834117820148075698 14844126 61 18265336281919974426 15230672 131 18338805495277030686 15326921 28 18338221666733365440 15361156 5 18117013263672566958 15439362 3 17761207718173026957 16114785 44 18340757204522542549 16988056 13 16893978822206945396 19304144 158 17824817846544049357 19319366 153 18054776291748888621 20554085 129 18055893434323098248 20775438 99 17975118848656022293 21033648 29 18341602703590799976 21304303 282 18340193142246444815 21859007 373 18043530504574968780 22182313 1 17755892743720845281 25019877 29 18262520282660458373 255183 313 18198929043983112467 3504750 166 18337381730512886818 4017518 198 18195528083073539870 4403749 210 18408881837010349536 4409770 3 18337385036967467037 504843 32 18410007723836410196 5080951 261 17917699249458634222 5171179 24 17038662466231419092 6058803 2 18114741646848109940 6669772 16 18196088833528471285 6695519 79 18126309479333691849 6700243 42 17767161883228021068 6898599 12 18336266829680114612 9981440 41 18336550404547238185 > 654.9 13.14 8.87 1.48 27.83 14.11 -0.23 -17.64 -2.08 -15.11 4.68 -1.33 -0.92 1.45 > 1420.237 > 362.7 > 2 5 10 $$$$